1-[1-(2-amino-9H-purin-6-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 856015
• 分子式: C19H28N8O
• 平均质量: 384.47862
• 单一同位素质量: 384.23860756
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nc(N)nc2c1nc[nH]2)NC1CC1
• InChI: InChI=1S/C19H28N8O/c20-19-24-16-15(21-11-22-16)17(25-19)26-8-5-14(6-9-26)27-7-1-2-12(10-27)18(28)23-13-3-4-13/h11-14H,1-10H2,(H,23,28)(H3,20,21,22,24,25)
• InChIKey: MZJIILQZKSDTCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-amino-9H-purin-6-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2-amino-9H-purin-6-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-(2-amino-9H-purin-6-yl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.953823
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.0042865
• LogD (pH = 7.4): -1.7627133
• Log P: -0.14064054
• 摩尔折射率: 108.583 cm^3
• 极化性: 40.82102 Å^3
• 极化表面积: 116.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.94
• LOG S: -2.81
• 极化表面积: 116.06 Å^2
• 可自由旋转的化学键: 4